GENERAL INFO

Title: /vacuum/complexes ncsfecl2sextup
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 Cl 2 Fe 1 N 1 S 1
Calculation type: Single point Structure
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 6

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1535.48034559 Eh
Zero-point correction 0.012690 Eh
Thermal correction to Energy 0.020759 Eh
Thermal correction to Enthalpy 0.021703 Eh
Thermal correction to Gibbs Free Energy -0.025616 Eh
Sum of electronic and zero-point Energies -1535.467656 Eh
Sum of electronic and thermal Energies -1535.459587 Eh
Sum of electronic and thermal Enthalpies -1535.458643 Eh
Sum of electronic and thermal Free Energies -1535.505962 Eh

Spin

S^2

S**2 before annihilation = 8.7752

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6952 -0.0050 -0.0048 1.6952

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5254 -70.6950 -61.8951 0.0121 -0.0050 0.0000

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